disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate

C31H60NNa2O8P — CID 59522215

IUPACdisodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCC(=O)O[C@@H](CNCCCCCCCCCCCCCCOC=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C31H62NO8P.2Na/c1-2-3-4-5-6-7-12-15-18-21-24-31(34)40-30(28-39-41(35,36)37)27-32-25-22-19-16-13-10-8-9-11-14-17-20-23-26-38-29-33;;/h29-30,32H,2-28H2,1H3,(H2,35,36,37);;/q;2*+1/p-2/t30-;;/m0../s1
InChIKeyJDSJVZIBCPHYEG-ARIINYJRSA-L
MW651.77 g/mol
LogP0.51
Rot. Bonds33

About disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate

disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate (PubChem CID 59522215) has the molecular formula C31H60NNa2O8P and a molecular weight of 651.77 g/mol. Its IUPAC name is disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate
PubChem CID59522215
Molecular FormulaC31H60NNa2O8P
Molecular Weight651.77 g/mol
Exact Mass651.39
IUPAC Namedisodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCC(=O)O[C@@H](CNCCCCCCCCCCCCCCOC=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C31H62NO8P.2Na/c1-2-3-4-5-6-7-12-15-18-21-24-31(34)40-30(28-39-41(35,36)37)27-32-25-22-19-16-13-10-8-9-11-14-17-20-23-26-38-29-33;;/h29-30,32H,2-28H2,1H3,(H2,35,36,37);;/q;2*+1/p-2/t30-;;/m0../s1
InChIKeyJDSJVZIBCPHYEG-ARIINYJRSA-L
XLogP0.51
TPSA137.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.77
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate
CID 59522176
[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
CID 59522195
disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate
CID 59520678
disodium;[(2R)-3-(9-formyloxynonylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521032
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate
CID 59521338
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521012
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
disodium;[(2R)-3-(9-acetamidononoxymethoxy)-2-tetradecanoyloxypropyl] phosphate
CID 59522484

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate (CID 59522215) is disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate is CCCCCCCCCCCCC(=O)O[C@@H](CNCCCCCCCCCCCCCCOC=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate?
The InChIKey is JDSJVZIBCPHYEG-ARIINYJRSA-L. The full InChI is InChI=1S/C31H62NO8P.2Na/c1-2-3-4-5-6-7-12-15-18-21-24-31(34)40-30(28-39-41(35,36)37)27-32-25-22-19-16-13-10-8-9-11-14-17-20-23-26-38-29-33;;/h29-30,32H,2-28H2,1H3,(H2,35,36,37);;/q;2*+1/p-2/t30-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate?
disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate has a molecular weight of 651.77 g/mol, XLogP of 0.51, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate is sourced from PubChem (CID 59522215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).